Liquid-liquid equilibria for ternary systems formed by acetonitrile, water, and aromatic hydrocarbons

Cave, Sergio Di; Mazzarotta, Barbara

doi:10.1021/je00003a012

Cited by 11 publications

(8 citation statements)

References 4 publications

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“…The ternary liquid–liquid equilibria of the MeCN–water–toluene system at 20 °C is shown in Figure , illustrating typical Type I phase behaviour. The figure also shows good agreement between data obtained in this experimental study, COSMO-RS prediction- and previously reported data for the ternary system.…”

Section: Case Study On the Recovery Of Mecn From The Mecn–water–tolue...supporting

confidence: 90%

The Importance of Acetonitrile in the Pharmaceutical Industry and Opportunities for its Recovery from Waste

McConvey¹,

Woods²,

Lewis³

et al. 2012

Org. Process Res. Dev.

119

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Acetonitrile is regarded as a key solvent in the pharmaceutical industry. However, the volatility in acetonitrile supply in recent years, coupled with its relatively poor environmental profile, has presented significant challenges to its use in manufacturing processes and laboratories. This study investigates the importance of acetonitrile in the pharmaceutical industry and critically examines several options for reducing the exposure of the industry to future supply problems whilst also improving its life cycle management. The physicochemical properties of acetonitrile were compared with other typical process solvents and the Conductor-like Screening Model (COSMO) surfaces and sigma profiles were used to help explain the favourable solvation behaviour of acetonitrile. Several options for the replacement or recovery and recycle of acetonitrile were critically examined in the contexts of environmental, technical and economic feasibility. Azeotropic distillation was found to be the most likely approach to recovering acetonitrile from aqueous waste streams. Several potential breaking agents were assessed against a range of selection rules based on residue curve maps, determined using the Universal Functional Activity Coefficient (UNIFAC) method, and potential processing issues. A range of ionic liquids were screened via the predictive Conductor-like Screening Model for Realistic Solvation (COSMO-RS) approach and several promising candidates were identified. Experimental vapour-liquid equilibria studies were carried out, confirming the feasibility of ionic liquid-enhanced azeotropic distillation as a novel approach to acetonitrile recovery.

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Section: Case Study On the Recovery Of Mecn From The Mecn–water–tolue...supporting

confidence: 90%

The Importance of Acetonitrile in the Pharmaceutical Industry and Opportunities for its Recovery from Waste

McConvey¹,

Woods²,

Lewis³

et al. 2012

Org. Process Res. Dev.

119

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show abstract

“…LLE of investigated water–toluene systems at T = 298.15 K and p = 101.3 kPa: (I) water + toluene + acetone (System I); (II) water + toluene + ethanol (System II); (III) water + toluene + tetrahydrofuran (System III); (IV) water + toluene + acetonitrile (System IV). Dash-dotted lines with open symbols are tie lines taken from literature (I, II, III, IV,) straight lines with filled symbols are experimental tie lines from this work (Table ), dashed lines are binodal curve, and their corresponding tie lines are calculated by the KK model. Model parameters are presented in Table .…”

Section: Resultsmentioning

confidence: 97%

“…Dash-dotted lines with open symbols are tie lines taken from literature (I,34 II,35 III,36 IV,37 ) straight lines with filled symbols are experimental tie lines from this work (Table2), dashed lines are binodal curve, and their corresponding tie lines are calculated by the KK model. Model parameters are presented in Table3.…”

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confidence: 99%

Interfacial Mass Transfer in Water–Toluene Systems

2019

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In this work the interfacial mass transfer of the system water−toluene with four different transferring components (acetone, ethanol, tetrahydrofuran, and acetonitrile) was examined. For this the liquid−liquid equilibria, the interfacial tension, and the mass transfer across the interface of these systems were experimentally determined. On the basis of this experimental data, the theoretical framework, which is based on the Koningsveld−Kleintjens approach and the concentration gradient theory, was parametrized. With the use of the Koningsveld−Kleintjens approach, the liquid− liquid equilibria were modeled and the concentration gradient theory was applied to model the interfacial properties in equilibrium as well as in nonequilibrium. It was shown that the concentration gradient theory in combination with the Koningsveld−Kleintjens approach could be used to model the mass transfer across the interface. Further, a connection between the enrichment of the transferring component at the interface and the time to equilibrate the system was found.

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“…While the accuracy of this method is diminished compared to traditional tie-line measurements of biphasic systems, we were able to show that the data achieved using this technique is comparable to data reported in literature using conventional measurement techniques. 3 In these ternary combinations, the number of components involved in any experiment is three (aqueous, organic, and antisolvent). However, the number of available phases is assumed to be two (two distinct liquid phases; the vaporization of organics and water was assumed to be negligible for the purposes of these scoping experiments).…”

Section: Srnl-sti-2020-00426 Ldrd Reportmentioning

confidence: 99%

Thermodynamics of Deuterium Oxide Separations in Aqueous Two-Phase Systems

Woodham

2020

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Liquid-liquid equilibria for ternary systems formed by acetonitrile, water, and aromatic hydrocarbons

Cited by 11 publications

References 4 publications

The Importance of Acetonitrile in the Pharmaceutical Industry and Opportunities for its Recovery from Waste

The Importance of Acetonitrile in the Pharmaceutical Industry and Opportunities for its Recovery from Waste

Interfacial Mass Transfer in Water–Toluene Systems

Thermodynamics of Deuterium Oxide Separations in Aqueous Two-Phase Systems

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